Np mrd loader

Showing NP-Card for D-Glucuronate (NP0002625)

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Record Information
Version1.0
Created at2020-11-23 18:25:31 UTC
Updated at2021-08-12 19:51:41 UTC
NP-MRD IDNP0002625
Secondary Accession NumbersNone
Natural Product Identification
Common NameD-Glucuronate
Provided ByBMRBBMRB logo
DescriptionBeta-D-glucuronic acid is also known as glcab or b-D-glucopyranuronate. Beta-D-glucuronic acid is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. It was first documented in 2008 (PMID: 17984079). Based on a literature review a significant number of articles have been published on beta-D-glucuronic acid (PMID: 22770225) (PMID: 19443021) (PMID: 25568069) (PMID: 31537530).
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for NP0002625 (D-Glucuronate)


     RDKit          2D

 23 23  0  0  0  0  0  0  0  0999 V2000
   -3.9639   -0.7063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7833    0.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9942    1.7041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3917   -0.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0820    1.1268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3440    1.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    2.5176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4601    0.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8517    0.0304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1504   -0.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3613   -2.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2755   -1.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4562   -2.2682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3858    2.2639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1847   -1.6142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3622    2.9158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3137    4.0027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2532    1.8635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0324    0.9556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6496   -0.9275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7529   -2.9224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4306   -2.6664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2452   -3.7533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12  4  1  0
  3 14  1  0
  4 15  1  6
  6 16  1  6
  7 17  1  0
  8 18  1  1
  9 19  1  0
 10 20  1  6
 11 21  1  0
 12 22  1  1
 13 23  1  0
M  END
Download

3D MOL for NP0002625 (D-Glucuronate)

NP0002625
     RDKit          3D

 23 23  0  0  0  0  0  0  0  0999 V2000
    3.0273   -1.2302    0.9812 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4377   -0.2845    0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1365    0.3161   -0.6527 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0702    0.1702    0.7840 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7182    1.2086   -0.0482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    1.3849   -0.0720 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9730    2.6161   -0.6745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2359    0.2692   -0.9159 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6313    0.2905   -0.8542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6868   -1.0644   -0.5222 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0718   -1.6666   -1.5216 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1112   -0.9809    0.7600 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7882   -0.9770    1.8117 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5423    1.2324   -0.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1690    0.5783    1.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1344    1.3773    0.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9474    2.7137   -0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9521    0.4962   -1.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9239    0.1954    0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5465   -1.7424   -0.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0736   -2.6520   -1.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7099   -1.9223    0.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5932   -0.3285    2.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12  4  1  0
  3 14  1  0
  4 15  1  1
  6 16  1  1
  7 17  1  0
  8 18  1  6
  9 19  1  0
 10 20  1  1
 11 21  1  0
 12 22  1  1
 13 23  1  0
M  END
Download

3D SDF for NP0002625 (D-Glucuronate)


     RDKit          2D

 23 23  0  0  0  0  0  0  0  0999 V2000
   -3.9639   -0.7063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7833    0.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9942    1.7041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3917   -0.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0820    1.1268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3440    1.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    2.5176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4601    0.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8517    0.0304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1504   -0.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3613   -2.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2755   -1.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4562   -2.2682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3858    2.2639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1847   -1.6142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3622    2.9158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3137    4.0027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2532    1.8635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0324    0.9556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6496   -0.9275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7529   -2.9224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4306   -2.6664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2452   -3.7533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12  4  1  0
  3 14  1  0
  4 15  1  6
  6 16  1  6
  7 17  1  0
  8 18  1  1
  9 19  1  0
 10 20  1  6
 11 21  1  0
 12 22  1  1
 13 23  1  0
M  END
> <DATABASE_ID>
NP0002625

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(O)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6+/m0/s1

> <INCHI_KEY>
AEMOLEFTQBMNLQ-QIUUJYRFSA-N

> <FORMULA>
C6H10O7

> <MOLECULAR_WEIGHT>
194.1394

> <EXACT_MASS>
194.042652674

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
16.370003221948352

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-2.30

> <JCHEM_LOGP>
-2.61226468

> <ALOGPS_LOGS>
0.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.309229286068723

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.207791058651709

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6863365702254773

> <JCHEM_POLAR_SURFACE_AREA>
127.45000000000002

> <JCHEM_REFRACTIVITY>
35.7908

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.95e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-glucuronic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0002625 (D-Glucuronate)

NP0002625
     RDKit          3D

 23 23  0  0  0  0  0  0  0  0999 V2000
    3.0273   -1.2302    0.9812 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4377   -0.2845    0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1365    0.3161   -0.6527 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0702    0.1702    0.7840 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7182    1.2086   -0.0482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    1.3849   -0.0720 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9730    2.6161   -0.6745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2359    0.2692   -0.9159 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6313    0.2905   -0.8542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6868   -1.0644   -0.5222 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0718   -1.6666   -1.5216 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1112   -0.9809    0.7600 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7882   -0.9770    1.8117 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5423    1.2324   -0.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1690    0.5783    1.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1344    1.3773    0.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9474    2.7137   -0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9521    0.4962   -1.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9239    0.1954    0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5465   -1.7424   -0.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0736   -2.6520   -1.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7099   -1.9223    0.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5932   -0.3285    2.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12  4  1  0
  3 14  1  0
  4 15  1  1
  6 16  1  1
  7 17  1  0
  8 18  1  6
  9 19  1  0
 10 20  1  1
 11 21  1  0
 12 22  1  1
 13 23  1  0
M  END
Download

PDB for NP0002625 (D-Glucuronate)

HEADER    PROTEIN                                 11-OCT-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-OCT-17         0                                  
HETATM    1  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   14  H   UNK     0       2.667   3.080   0.000  0.00  0.00           H+0
HETATM   15  H   UNK     0       0.000   3.080   0.000  0.00  0.00           H+0
HETATM   16  H   UNK     0       2.667  -1.540   0.000  0.00  0.00           H+0
HETATM   17  H   UNK     0       1.334   0.770   0.000  0.00  0.00           H+0
HETATM   18  H   UNK     0      -0.000  -1.540   0.000  0.00  0.00           H+0
CONECT    1    2    3    7   14                                             
CONECT    2    1    4    8   15                                             
CONECT    3    1    6    9   16                                             
CONECT    4    2    5   13   17                                             
CONECT    5    4   10   11                                                  
CONECT    6    3   12   13   18                                             
CONECT    7    1                                                            
CONECT    8    2                                                            
CONECT    9    3                                                            
CONECT   10    5                                                            
CONECT   11    5                                                            
CONECT   12    6                                                            
CONECT   13    4    6                                                       
CONECT   14    1                                                            
CONECT   15    2                                                            
CONECT   16    3                                                            
CONECT   17    4                                                            
CONECT   18    6                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END
Download

3D PDB for NP0002625 (D-Glucuronate)

COMPND    NP0002625
HETATM    1  O1  UNL     1       3.027  -1.230   0.981  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.438  -0.284   0.391  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.136   0.316  -0.653  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.070   0.170   0.784  1.00  0.00           C  
HETATM    5  O3  UNL     1       0.718   1.209  -0.048  1.00  0.00           O  
HETATM    6  C3  UNL     1      -0.655   1.385  -0.072  1.00  0.00           C  
HETATM    7  O4  UNL     1      -0.973   2.616  -0.675  1.00  0.00           O  
HETATM    8  C4  UNL     1      -1.236   0.269  -0.916  1.00  0.00           C  
HETATM    9  O5  UNL     1      -2.631   0.290  -0.854  1.00  0.00           O  
HETATM   10  C5  UNL     1      -0.687  -1.064  -0.522  1.00  0.00           C  
HETATM   11  O6  UNL     1       0.072  -1.667  -1.522  1.00  0.00           O  
HETATM   12  C6  UNL     1       0.111  -0.981   0.760  1.00  0.00           C  
HETATM   13  O7  UNL     1      -0.788  -0.977   1.812  1.00  0.00           O  
HETATM   14  H1  UNL     1       3.542   1.232  -0.522  1.00  0.00           H  
HETATM   15  H2  UNL     1       1.169   0.578   1.812  1.00  0.00           H  
HETATM   16  H3  UNL     1      -1.134   1.377   0.907  1.00  0.00           H  
HETATM   17  H4  UNL     1      -1.947   2.714  -0.732  1.00  0.00           H  
HETATM   18  H5  UNL     1      -0.952   0.496  -1.980  1.00  0.00           H  
HETATM   19  H6  UNL     1      -2.924   0.195   0.098  1.00  0.00           H  
HETATM   20  H7  UNL     1      -1.546  -1.742  -0.318  1.00  0.00           H  
HETATM   21  H8  UNL     1       0.074  -2.652  -1.411  1.00  0.00           H  
HETATM   22  H9  UNL     1       0.710  -1.922   0.820  1.00  0.00           H  
HETATM   23  H10 UNL     1      -0.593  -0.329   2.506  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   14
CONECT    4    5   12   15
CONECT    5    6
CONECT    6    7    8   16
CONECT    7   17
CONECT    8    9   10   18
CONECT    9   19
CONECT   10   11   12   20
CONECT   11   21
CONECT   12   13   22
CONECT   13   23
END
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SMILES for NP0002625 (D-Glucuronate)

[H][C@@]1(O)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O
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INCHI for NP0002625 (D-Glucuronate)

InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6+/m0/s1
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View in JSmol
Synonyms
ValueSource
beta-D-Glucopyranuronic acidChEBI
GlcAbChEBI
GlcAbetaChEBI
b-D-GlucopyranuronateGenerator
b-D-Glucopyranuronic acidGenerator
beta-D-GlucopyranuronateGenerator
Β-D-glucopyranuronateGenerator
Β-D-glucopyranuronic acidGenerator
b-D-GlucuronateGenerator
b-D-Glucuronic acidGenerator
beta-D-GlucuronateGenerator
Β-D-glucuronateGenerator
Β-D-glucuronic acidGenerator
D-GlucuronateGenerator
beta-D-Glucuronic acidKEGG
Α-D-glucopyranuronic acidMeSH
L-Glucopyranuronic acidMeSH
D-Glucopyranuronic acidMeSH
Glucopyranuronic acidMeSH
alpha-D-Glucopyranuronic acidMeSH
Chemical FormulaC6H10O7
Average Mass194.1394 Da
Monoisotopic Mass194.04265 Da
IUPAC Name(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
Traditional NameD-glucuronic acid
CAS Registry NumberNot Available
SMILES
[H][C@@]1(O)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O
InChI Identifier
InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6+/m0/s1
InChI KeyAEMOLEFTQBMNLQ-QIUUJYRFSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Annona squamosaKNApSAcK Database
Gaultheria miquelianaKNApSAcK Database
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as glucuronic acid derivatives. These are compounds containing a glucuronic acid moiety (or a derivative), which consists of a glucose moiety with the C6 carbon oxidized to a carboxylic acid.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentGlucuronic acid derivatives
Alternative Parents
Substituents
  • Glucuronic acid or derivatives
  • Beta-hydroxy acid
  • Hydroxy acid
  • Pyran
  • Monosaccharide
  • Oxane
  • Hemiacetal
  • Secondary alcohol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Oxacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Polyol
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-2.3ALOGPS
logP-2.6ChemAxon
logS0.18ALOGPS
pKa (Strongest Acidic)3.21ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area127.45 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity35.79 m³·mol⁻¹ChemAxon
Polarizability16.37 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0187524
DrugBank IDDB03156
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00001123
Chemspider ID390202
KEGG Compound IDC08350
BioCyc IDCPD-12521
BiGG IDNot Available
Wikipedia LinkGlucuronic_acid
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID28860
Good Scents IDNot Available
References
General References
  1. Roux A, Xu Y, Heilier JF, Olivier MF, Ezan E, Tabet JC, Junot C: Annotation of the human adult urinary metabolome and metabolite identification using ultra high performance liquid chromatography coupled to a linear quadrupole ion trap-Orbitrap mass spectrometer. Anal Chem. 2012 Aug 7;84(15):6429-37. doi: 10.1021/ac300829f. Epub 2012 Jul 17. [PubMed:22770225 ]
  2. Ulrich EL, Akutsu H, Doreleijers JF, Harano Y, Ioannidis YE, Lin J, Livny M, Mading S, Maziuk D, Miller Z, Nakatani E, Schulte CF, Tolmie DE, Kent Wenger R, Yao H, Markley JL: BioMagResBank. Nucleic Acids Res. 2008 Jan;36(Database issue):D402-8. doi: 10.1093/nar/gkm957. Epub 2007 Nov 4. [PubMed:17984079 ]
  3. von Gunten S, Smith DF, Cummings RD, Riedel S, Miescher S, Schaub A, Hamilton RG, Bochner BS: Intravenous immunoglobulin contains a broad repertoire of anticarbohydrate antibodies that is not restricted to the IgG2 subclass. J Allergy Clin Immunol. 2009 Jun;123(6):1268-76.e15. doi: 10.1016/j.jaci.2009.03.013. Epub 2009 May 13. [PubMed:19443021 ]
  4. Schneider C, Smith DF, Cummings RD, Boligan KF, Hamilton RG, Bochner BS, Miescher S, Simon HU, Pashov A, Vassilev T, von Gunten S: The human IgG anti-carbohydrate repertoire exhibits a universal architecture and contains specificity for microbial attachment sites. Sci Transl Med. 2015 Jan 7;7(269):269ra1. doi: 10.1126/scitranslmed.3010524. [PubMed:25568069 ]
  5. Jandus P, Boligan KF, Smith DF, de Graauw E, Grimbacher B, Jandus C, Abdelhafez MM, Despont A, Bovin N, Simon D, Rieben R, Simon HU, Cummings RD, von Gunten S: The architecture of the IgG anti-carbohydrate repertoire in primary antibody deficiencies. Blood. 2019 Nov 28;134(22):1941-1950. doi: 10.1182/blood.2019001705. [PubMed:31537530 ]